Study quantum me chanical calculations comple x HABA– and Li+ With a b initio & Thermo dynamic r esults

In this project anionic forms of ligand HABA– and its complex of Li+ by using qua ntum mecha nical calcul ations with various theoretical methods and basis sets have been studied..Azo dys are mo st importa nt classes o f organic compounds, which have a number of application in different fields such as: eatable colors useful fo r foods, Plastic color dishes, solar s ensors producing and electronic parts haloograms, drugs a nd print ink. Pigments or Azo dys are including aromatic rin gs which have been connected by cromofor group -N=N- [۱-۲]. Optimized structures of ligand and complex have been calculated, their structures param eters have been compa red and thermodynamic parameters have bee n calculated for ligan d and complex. The geometry optimizations and harmonic vibration al analyses were carried out witho ut any symm etry restrict ions. The nature of optimized geom etries has been checked with harmonic frequen cy calculations. Final ly the theoretical results have be en compared to choosing the best method, basis set and structures for ligand and prepared complex [۳-۴]. Geometry calculation of mole cular complexes of the ۲-(۴- hydroxy phenyl A zo) benzoi c acid and Li + by meth ods was mentioned above. All initial geometri es were assu med as C۱ point group with no special sym metry constrain impos ed Only si nglet spin states have been investigated.

کلیدواژه ها:

Phen yl azo dys ، DFT ، IR Spectra ، Ab initio methods ، Thermod ynamic